2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid

C83H119ClO15 — CID 159347999

IUPAC2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1C3C=CC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)C1C3CCC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2.ClCOCC1CC2CCC1C2
InChIInChI=1S/C28H42O5.C28H40O5.C18H22O4.C9H15ClO/c2*1-27(2)21-8-9-28(27,3)22(13-21)33-26(30)24-19-7-6-18(12-19)23(24)25(29)32-15-31-14-20-11-16-4-5-17(20)10-16;1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20;10-6-11-5-9-4-7-1-2-8(9)3-7/h16-24H,4-15H2,1-3H3;6-7,16-24H,4-5,8-15H2,1-3H3;4-7,11,14H,8-10H2,1-3H3,(H,19,20);7-9H,1-6H2
InChIKeyLGYVASNTHBRCPE-UHFFFAOYSA-N
MW1392.30 g/mol
LogP16.89
Rot. Bonds20

About 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid

2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid (PubChem CID 159347999) has the molecular formula C83H119ClO15 and a molecular weight of 1392.30 g/mol. Its IUPAC name is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
PubChem CID159347999
Molecular FormulaC83H119ClO15
Molecular Weight1392.30 g/mol
Exact Mass1390.82
IUPAC Name2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
SMILESCC1(C)C2CCC1(C)C(OC(=O)C1C3C=CC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)C1C3CCC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2.ClCOCC1CC2CCC1C2
InChIInChI=1S/C28H42O5.C28H40O5.C18H22O4.C9H15ClO/c2*1-27(2)21-8-9-28(27,3)22(13-21)33-26(30)24-19-7-6-18(12-19)23(24)25(29)32-15-31-14-20-11-16-4-5-17(20)10-16;1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20;10-6-11-5-9-4-7-1-2-8(9)3-7/h16-24H,4-15H2,1-3H3;6-7,16-24H,4-5,8-15H2,1-3H3;4-7,11,14H,8-10H2,1-3H3,(H,19,20);7-9H,1-6H2
InChIKeyLGYVASNTHBRCPE-UHFFFAOYSA-N
XLogP16.89
TPSA196.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.30
LogP ≤ 516.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid with MolForge

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Related Compounds

3-(2-bicyclo[2.2.1]heptanylmethoxycarbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;3-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 2-O-(2-bicyclo[2.2.1]heptanylmethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane
CID 159696186
2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid
CID 3664892
2-O-(methoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 18684318
2-O-(2-bicyclo[2.2.1]heptanylmethyl) 3-O-(ethoxymethyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 18684328
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
bis(2-bicyclo[2.2.1]heptanylmethyl) (2R,3S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 59449195
1-O-(2,2,3,3-tetrafluoropropyl) 2-O-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2-dicarboxylate
CID 23314697
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-amino-3-chlorobenzoate
CID 115547745
2-methylprop-2-enoyl chloride;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-hydroxybenzoate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(2-methylprop-2-enoyloxy)benzoate
CID 159881937
[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylpropanoate
CID 102316654
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-bromo-4-chlorobenzoate
CID 107989501
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,5-dichlorothiophene-3-carboxylate
CID 107963422

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The IUPAC name of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid (CID 159347999) is 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The canonical SMILES for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid is CC1(C)C2CCC1(C)C(OC(=O)C1C3C=CC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)C1C3CCC(C3)C1C(=O)OCOCC1CC3CCC1C3)C2.CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1C(=O)O)C2.ClCOCC1CC2CCC1C2.
What is the InChIKey of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
The InChIKey is LGYVASNTHBRCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5.C28H40O5.C18H22O4.C9H15ClO/c2*1-27(2)21-8-9-28(27,3)22(13-21)33-26(30)24-19-7-6-18(12-19)23(24)25(29)32-15-31-14-20-11-16-4-5-17(20)10-16;1-17(2)11-8-9-18(17,3)14(10-11)22-16(21)13-7-5-4-6-12(13)15(19)20;10-6-11-5-9-4-7-1-2-8(9)3-7/h16-24H,4-15H2,1-3H3;6-7,16-24H,4-5,8-15H2,1-3H3;4-7,11,14H,8-10H2,1-3H3,(H,19,20);7-9H,1-6H2.
What are the key properties of 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid?
2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid has a molecular weight of 1392.30 g/mol, XLogP of 16.89, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]heptane-2,3-dicarboxylate;2-O-(2-bicyclo[2.2.1]heptanylmethoxymethyl) 3-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate;2-(chloromethoxymethyl)bicyclo[2.2.1]heptane;2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 159347999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).